GENERAL INFO

Title: 000246230
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151826
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13ClN4S
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1617.24388408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2250 0.2686 0.0532 0.3544

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7418 -135.2834 -124.5832 -9.8536 -4.0070 -0.6047

JOB |

Energies

Energy Value Units
SCF Done: -1617.24390169 Eh
Zero-point correction 0.247079 Eh
Thermal correction to Energy 0.265109 Eh
Thermal correction to Enthalpy 0.266053 Eh
Thermal correction to Gibbs Free Energy 0.196194 Eh
Sum of electronic and zero-point Energies -1616.996822 Eh
Sum of electronic and thermal Energies -1616.978793 Eh
Sum of electronic and thermal Enthalpies -1616.977849 Eh
Sum of electronic and thermal Free Energies -1617.047708 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2281 0.2702 0.0079 0.3537

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9421 -134.7469 -124.7282 10.5146 -1.8810 -1.8453

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